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cannot use __FILE__ macro with scorep. Explicitly added filename

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edoapra 2018-07-20 10:41:07 -07:00
parent 921d5d0556
commit 71dedf8a7f
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GPG key ID: 79CA3F28FF1B91CE
36 changed files with 53 additions and 48 deletions
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2
src/cphf/cphf_solve.F
View file

@ -94,7 +94,7 @@ c
if (bgj_have_j_fit()) then
nbases = 2
bases(2) = bgj_CD_bas_han()
write(*,*) __FILE__,': bases',bases
write(*,*) 'cphf_solve: bases',bases
endif
call int_init(rtdb,nbases,bases)
call schwarz_init(geom, basis)

2
src/cphf/cphf_solve2.F
View file

@ -107,7 +107,7 @@ c
nbases = 2
bases(2) = bgj_CD_bas_han()
if (ga_nodeid().eq.0) then
write(LuOut,*) __FILE__,': bases',bases
write(LuOut,*) 'cphf_solve2: bases',bases
endif
endif
#endif

2
src/cphf/cphf_solve3.F
View file

@ -167,7 +167,7 @@ c
if (bgj_have_j_fit()) then
nbases = 2
bases(2) = bgj_CD_bas_han()
write(*,*) __FILE__,': bases',bases
write(*,*) 'cphf_solve3: bases',bases
endif
call int_init(rtdb,nbases,bases)
call schwarz_init(geom, basis)

2
src/cphf/cphf_solve4.F
View file

@ -95,7 +95,7 @@ c
if (bgj_have_j_fit()) then
nbases = 2
bases(2) = bgj_CD_bas_han()
write(*,*) __FILE__,': bases',bases
write(*,*) 'cphf_solve4: bases',bases
endif
call int_init(rtdb,nbases,bases)
call schwarz_init(geom, basis)

16
src/hessian/analytic/hess_cphf.F
View file

@ -141,12 +141,12 @@ c
if (oprint) then
call ga_normf(g_vecs(1),dnrm)
if (olprint) then
write(LuOut,*)__FILE__,': norm of vectors = ',dnrm
write(LuOut,*)'hess_cphf',': norm of vectors = ',dnrm
endif
if (ouhf) then
call ga_normf(g_vecs(2),dnrm)
if (olprint) then
write(LuOut,*)__FILE__,': norm of beta vectors = ',dnrm
write(LuOut,*)'hess_cphf',': norm of beta vectors = ',dnrm
endif
endif
endif
@ -236,7 +236,7 @@ c
call nga_normf_patch(g_rhs,ilo,ihi,dnrm)
if (olprint) then
write(LuOut,'(a,": Ta =",i2,i4,f24.8)')
+ __FILE__,
+ 'hess_cphf',
+ idens,i,dnrm
endif
enddo
@ -398,7 +398,7 @@ c
call nga_normf_patch(g_rhs,ilo,ihi,dnrm)
if (olprint) then
write(LuOut,'(a,": Ta after scaling =",i2,i4,f24.8)')
& __FILE__,
& 'hess_cphf',
& idens,i,dnrm
endif
enddo
@ -477,7 +477,7 @@ c
call nga_normf_patch(g_wax,ilo,ihi,dnrm)
if (olprint) then
write(LuOut,'(a,": WAX after fock =",i2,i4,f24.8)')
& __FILE__,
& 'hess_cphf',
& idens,i,dnrm
endif
enddo
@ -495,7 +495,7 @@ c
call nga_normf_patch(g_aa,ilo,ihi,dnrm)
if (olprint) then
write(LuOut,'(a,": AA after fock =",i2,i4,f24.8)')
& __FILE__,
& 'hess_cphf',
& idens,i,dnrm
endif
enddo
@ -512,7 +512,7 @@ c
ihi(3) = nocc(idens)+nvirt(idens)
call nga_normf_patch(g_rhs,ilo,ihi,dnrm)
if (olprint) then
write(LuOut,*)__FILE__,": RHS after fock = ",
write(LuOut,*)'hess_cphf',": RHS after fock = ",
& idens,i,dnrm
endif
enddo
@ -637,7 +637,7 @@ c
call nga_normf_patch(g_sol,blo,bhi,dnrm)
if (olprint) then
write(LuOut,'(a,": solution =",i2,i4,f24.8)')
& __FILE__,
& 'hess_cphf',
& idens,i,dnrm
endif
enddo

4
src/hessian/analytic/hess_restart.F
View file

@ -84,7 +84,7 @@ c
call nga_normf_patch(g_rhs,ilo,ihi,dnrm)
if (olprint) then
write(LuOut,'(a,": dFock =",i2,i4,f24.8)')
+ __FILE__,
+ 'hess_restart',
+ idens,irhs,dnrm
endif
enddo
@ -210,7 +210,7 @@ c
call nga_normf_patch(g_rhs,ilo,ihi,dnrm)
if (olprint) then
write(LuOut,'(a,": dFock =",i2,i4,f24.8)')
+ __FILE__,
+ 'hess_restart',
+ idens,irhs,dnrm
endif
enddo

2
src/nwdft/rt_tddft/closedshell/rt_tddft_cs_checkpoint.F
View file

@ -35,7 +35,7 @@ C == Variables ==
integer g_zscr !complex scratch array, ns_mo x ns_mo
call rt_tddft_cs_confirm (params)
call rt_tddft_cs_confirm (params,'rt_tddft_cs_checkpoint.F')
if (.not. ga_duplicate(g_zfock_mo, g_zscr, "zscr"))

2
src/nwdft/rt_tddft/closedshell/rt_tddft_cs_init.F
View file

@ -81,7 +81,7 @@ C
call rt_tddft_print_initialization (params)
call rt_tddft_cs_confirm (params)
call rt_tddft_cs_confirm (params,'rt_tddft_cs_init.F')
end subroutine rt_tddft_cs_init

2
src/nwdft/rt_tddft/closedshell/rt_tddft_cs_prop.F
View file

@ -86,7 +86,7 @@ C (estimating time remaining)
integer est_it_start
call rt_tddft_cs_confirm (params)
call rt_tddft_cs_confirm (params,'rt_tddft_cs_prop.F')
me = ga_nodeid()

2
src/nwdft/rt_tddft/closedshell/rt_tddft_cs_restart.F
View file

@ -150,7 +150,7 @@ C == Variables ==
double precision elapsed
call rt_tddft_cs_confirm (params)
call rt_tddft_cs_confirm (params,'rt_tddft_cs_restart.F')
if (params%prof) call prof_start (elapsed)

2
src/nwdft/rt_tddft/closedshell/rt_tddft_cs_tdfock.F
View file

@ -51,7 +51,7 @@ C == Variables ==
integer lvre, ivre, lvim, ivim
double complex zval
call rt_tddft_cs_confirm (params)
call rt_tddft_cs_confirm (params,'rt_tddft_cs_tdfock.F')
me = ga_nodeid()

2
src/nwdft/rt_tddft/closedshell/zfock_cs_build.F
View file

@ -62,7 +62,7 @@ C == External routines ==
external sandbox_complex
call rt_tddft_cs_confirm (params)
call rt_tddft_cs_confirm (params,'zfock_cs_build.F')
C == Initializations ==

2
src/nwdft/rt_tddft/closedshell/zfock_cs_core.F
View file

@ -39,7 +39,7 @@ C == Variables ==
integer g_tmp
double precision junk
call rt_tddft_cs_confirm (params)
call rt_tddft_cs_confirm (params,'zfock_cs_core.F')
if (params%prof) call prof_start (elapsed)

4
src/nwdft/rt_tddft/closedshell/zfock_cs_core_scalarzora.F
View file

@ -38,7 +38,7 @@ C == Parameters ==
if (.not. do_zora)
$ call errquit (pname//"called without ZORA active",0,0)
call rt_tddft_cs_confirm (params)
call rt_tddft_cs_confirm (params,'zfock_cs_core_scalarzora.F')
call ga_zero (g_fcore)
call ga_add (1d0, g_fcore, 1d0, params%g_zora_sf(1), g_fcore)
@ -91,7 +91,7 @@ C == External ==
if (.not. do_zora)
$ call errquit (pname//"called without ZORA active",0,0)
call rt_tddft_cs_confirm (params)
call rt_tddft_cs_confirm (params,'zfock_cs_core_scalarzora.F')
if (params%prof) call prof_start (elapsed)

2
src/nwdft/rt_tddft/closedshell/zfock_cs_coul.F
View file

@ -40,7 +40,7 @@ C double precision tol2e
double precision elapsed
call rt_tddft_cs_confirm (params)
call rt_tddft_cs_confirm (params,'zfock_cs_coul.F')
if (params%prof) call prof_start (elapsed)

2
src/nwdft/rt_tddft/closedshell/zfock_cs_coul_exchre.F
View file

@ -43,7 +43,7 @@ C double precision tol2e
double precision JUNK
call rt_tddft_cs_confirm (params)
call rt_tddft_cs_confirm (params,'zfock_cs_coul_exchre.F')
if (params%prof) call prof_start (elapsed)

2
src/nwdft/rt_tddft/closedshell/zfock_cs_coulcdfit.F
View file

@ -37,7 +37,7 @@ C == Variables ==
double precision elapsed
call rt_tddft_cs_confirm (params)
call rt_tddft_cs_confirm (params,'zfock_cs_coulcdfit.F')
if (params%prof) call prof_start (elapsed)

2
src/nwdft/rt_tddft/closedshell/zfock_cs_dftxc.F
View file

@ -41,7 +41,7 @@ C == Variables ==
double precision elapsed
call rt_tddft_cs_confirm (params)
call rt_tddft_cs_confirm (params,'zfock_cs_dftxc.F')
if (params%prof) call prof_start (elapsed)

2
src/nwdft/rt_tddft/closedshell/zfock_cs_exch.F
View file

@ -52,7 +52,7 @@ C double precision tol2e
character*100 desc
call rt_tddft_cs_confirm (params)
call rt_tddft_cs_confirm (params,'zfock_cs_exch.F')
if (params%prof) call prof_start (elapsed)

2
src/nwdft/rt_tddft/closedshell/zfock_cs_exchim.F
View file

@ -38,7 +38,7 @@ C double precision tol2e
double precision elapsed
call rt_tddft_cs_confirm (params)
call rt_tddft_cs_confirm (params,'zfock_cs_exchim.F')
if (params%prof) call prof_start (elapsed)

10
src/nwdft/rt_tddft/headers/rt_tddft.fh
View file

@ -4,11 +4,17 @@ C> @ingroup rt_tddft
C
C Preprocessor macros.
C
#define halt() halt_fl(__FILE__,__LINE__)
#if 0
#define rt_tddft_halt() halt_fl(__FILE__,__LINE__)
#define rt_tddft_cs_confirm(p) rtcscfl(p,__FILE__,__LINE__)
#define rt_tddft_os_confirm(p) rtoscfl(p,__FILE__,__LINE__)
#define rt_tddft_so_confirm(p) rtsocfl(p,__FILE__,__LINE__)
#else
#define rt_tddft_halt(fname) halt_fl(fname,__LINE__)
#define rt_tddft_cs_confirm(p,fname) rtcscfl(p,fname,__LINE__)
#define rt_tddft_os_confirm(p,fname) rtoscfl(p,fname,__LINE__)
#define rt_tddft_so_confirm(p,fname) rtsocfl(p,fname,__LINE__)
#endif
C

2
src/nwdft/rt_tddft/init/rt_tddft_init_overlap_canorg.F
View file

@ -282,7 +282,7 @@ C XXX MAKE NEW CANORG WHICH TAKES SUPER MATS AND DOESNT UPCONVERT
endif
enddo
call halt ()
call rt_tddft_halt('rt_tddft_init_overlap_canorg.F')
C call canorg_init_new (params, dbl_mb(isvals), g_svecs)

2
src/nwdft/rt_tddft/openshell/rt_tddft_os_checkpoint.F
View file

@ -35,7 +35,7 @@ C == Variables ==
integer g_zscr !complex scratch array, ns_mo x ns_mo
call rt_tddft_os_confirm (params)
call rt_tddft_os_confirm (params,'rt_tddft_os_checkpoint.F')
if (.not. ga_duplicate(g_zfock_mo, g_zscr, "zscr"))

2
src/nwdft/rt_tddft/openshell/rt_tddft_os_init.F
View file

@ -84,7 +84,7 @@ C
call rt_tddft_print_initialization (params)
call rt_tddft_os_confirm (params)
call rt_tddft_os_confirm (params,'rt_tddft_os_init.F')
end subroutine rt_tddft_os_init
c $Id$

2
src/nwdft/rt_tddft/openshell/rt_tddft_os_prop.F
View file

@ -86,7 +86,7 @@ C (estimating time remaining)
integer est_it_start
call rt_tddft_os_confirm (params)
call rt_tddft_os_confirm (params,'rt_tddft_os_prop.F')
me = ga_nodeid()

2
src/nwdft/rt_tddft/openshell/rt_tddft_os_restart.F
View file

@ -178,7 +178,7 @@ C == Variables ==
double precision tdiff
call rt_tddft_os_confirm (params)
call rt_tddft_os_confirm (params,'rt_tddft_os_restart.F')
if (params%prof) call prof_start (elapsed)

2
src/nwdft/rt_tddft/openshell/rt_tddft_os_tdfock.F
View file

@ -42,7 +42,7 @@ C == Variables ==
integer n
call rt_tddft_os_confirm (params)
call rt_tddft_os_confirm (params,'rt_tddft_os_tdfock.F')
n = params%ns_ao ! alias

2
src/nwdft/rt_tddft/openshell/zfock_os_build.F
View file

@ -71,7 +71,7 @@ C == External routines ==
external sandbox_complex
C call rt_tddft_os_confirm (params)
C call rt_tddft_os_confirm (params,'junk')
C == Initializations ==

2
src/nwdft/rt_tddft/openshell/zfock_os_core.F
View file

@ -41,7 +41,7 @@ C == Variables ==
C xxx for SO
C call rt_tddft_os_confirm (params)
C call rt_tddft_os_confirm (params,'junk')
if (params%prof) call prof_start (elapsed)

4
src/nwdft/rt_tddft/openshell/zfock_os_core_scalarzora.F
View file

@ -35,7 +35,7 @@ C == Parameters ==
if (.not. do_zora)
$ call errquit (pname//"called without ZORA active",0,0)
call rt_tddft_os_confirm (params)
call rt_tddft_os_confirm (params,'zfock_os_core_scalarzora.F')
C
@ -92,7 +92,7 @@ C == External ==
if (.not. do_zora)
$ call errquit (pname//"called without ZORA active",0,0)
call rt_tddft_os_confirm (params)
call rt_tddft_os_confirm (params,'zfock_os_core_scalarzora.F')
if (params%prof) call prof_start (elapsed)

2
src/nwdft/rt_tddft/openshell/zfock_os_coul.F
View file

@ -40,7 +40,7 @@ C double precision tol2e
integer g_densre_tot !alpha+beta
C call rt_tddft_os_confirm (params)
C call rt_tddft_os_confirm (params,'junk')
if (params%prof) call prof_start (elapsed)

2
src/nwdft/rt_tddft/openshell/zfock_os_coulcdfit.F
View file

@ -38,7 +38,7 @@ C == Variables ==
integer g_densre_tot
C call rt_tddft_os_confirm (params)
C call rt_tddft_os_confirm (params,'junk')
if (params%prof) call prof_start (elapsed)

2
src/nwdft/rt_tddft/openshell/zfock_os_dftxc.F
View file

@ -41,7 +41,7 @@ C integer g_densre_clones(2)
double precision elapsed
C call rt_tddft_os_confirm (params)
C call rt_tddft_os_confirm (params,'junk')
if (params%prof) call prof_start (elapsed)

2
src/nwdft/rt_tddft/openshell/zfock_os_exch.F
View file

@ -53,7 +53,7 @@ C double precision tol2e
character*100 desc
C call rt_tddft_os_confirm (params)
C call rt_tddft_os_confirm (params,'junk')
if (params%prof) call prof_start (elapsed)

3
src/nwdft/rt_tddft/rtutils/rt_tddft_movecs_import.F
View file

@ -493,8 +493,7 @@ C (movecs header stuff)
integer is
character*255 rt_dmat_fname
call rt_tddft_os_confirm (params)
call rt_tddft_os_confirm(params,'rt_tddft_movecs_import.F')
me = ga_nodeid ()

2
src/nwdft/rt_tddft/rtutils/rt_tddft_project.F
View file

@ -99,7 +99,7 @@ c$$$ endif
if (me.eq.0) then
write(luout, *) pname//"Eigenvector matrix non-unitary"
call halt()
call rt_tddft_halt('rt_tddft_project.F')
endif
else